2-(4-fluorophenyl)-N-methyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}benzamide

• ChemBase编号: 691864
• 分子式: C20H20FN3O2
• 平均质量: 353.3901032
• 单一同位素质量: 353.15395512
• SMILES: n1c(noc1C(C)C)CN(C(=O)c1c(c2ccc(cc2)F)cccc1)C
• Canonical SMILES: Fc1ccc(cc1)c1ccccc1C(=O)N(Cc1noc(n1)C(C)C)C
• InChI: InChI=1S/C20H20FN3O2/c1-13(2)19-22-18(23-26-19)12-24(3)20(25)17-7-5-4-6-16(17)14-8-10-15(21)11-9-14/h4-11,13H,12H2,1-3H3
• InChIKey: MHSGMTLDXYACOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-N-methyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}benzamide
• IUPAC传统名: 2-(4-fluorophenyl)-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylbenzamide
• 别名: 4'-fluoro-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-biphenylcarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.436266
• LogD (pH = 7.4): 4.436266
• Log P: 4.436266
• 摩尔折射率: 98.6639 cm^3
• 极化性: 37.585934 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.4
• LOG S: -3.83
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5